(2S)-2-acetamido-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 775363
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: c1(n(ccn1)C)CNC(=O)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1nccn1C)NC(=O)C
• InChI: InChI=1S/C12H20N4O2S/c1-9(17)15-10(4-7-19-3)12(18)14-8-11-13-5-6-16(11)2/h5-6,10H,4,7-8H2,1-3H3,(H,14,18)(H,15,17)/t10-/m0/s1
• InChIKey: VRFSFWMLXUPOOJ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-acetamido-N-[(1-methylimidazol-2-yl)methyl]-4-(methylsulfanyl)butanamide
• 别名: N~2~-acetyl-N~1~-[(1-methyl-1H-imidazol-2-yl)methyl]-L-methioninamide

理论计算性质

JChem

• Acid pKa: 12.572954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.340843
• LogD (pH = 7.4): -0.8067686
• Log P: -0.7888573
• 摩尔折射率: 75.5398 cm^3
• 极化性: 29.151434 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.18
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7